Ab initio study on the isopropyl radical

Abstract

Ab initio UHF calculations were performed on seven conformations of the isopropyl radical which were generated by rotations of the two methyl groups, respectively. For each conformation, all of the geometric parameters were optimized using the gradient method. The calculations show that all seven conformation are separated by very small differences in energy. Furthermore, the planarity and the potential energy required for a pyramidal distortion of the radical center is quite different for each conformation. © 1980 American Institute of Physics.